5-tert-butylthiolane-2,4-dione

C8H12O2S — CID 58566330

IUPAC5-tert-butylthiolane-2,4-dione
SMILESCC(C)(C)C1SC(=O)CC1=O
InChIInChI=1S/C8H12O2S/c1-8(2,3)7-5(9)4-6(10)11-7/h7H,4H2,1-3H3
InChIKeyRGUOVTWINQOJOY-UHFFFAOYSA-N
MW172.25 g/mol
LogP1.63
Rot. Bonds

About 5-tert-butylthiolane-2,4-dione

5-tert-butylthiolane-2,4-dione (PubChem CID 58566330) has the molecular formula C8H12O2S and a molecular weight of 172.25 g/mol. Its IUPAC name is 5-tert-butylthiolane-2,4-dione.

Molecular Properties

Compound Name5-tert-butylthiolane-2,4-dione
PubChem CID58566330
Molecular FormulaC8H12O2S
Molecular Weight172.25 g/mol
Exact Mass172.06
IUPAC Name5-tert-butylthiolane-2,4-dione
SMILESCC(C)(C)C1SC(=O)CC1=O
InChIInChI=1S/C8H12O2S/c1-8(2,3)7-5(9)4-6(10)11-7/h7H,4H2,1-3H3
InChIKeyRGUOVTWINQOJOY-UHFFFAOYSA-N
XLogP1.63
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.25
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

5-[(2-methylpropan-2-yl)oxymethyl]thiolane-2,4-dione
CID 157142632
4,5-ditert-butyl-1,3-oxathiolan-2-one
CID 20744982
(5S)-3,5-ditert-butyloxane-2,6-dione
CID 89331344
2,2-dimethyl-1,3-dithiane-4,6-dione
CID 13000030
(2R)-2-tert-butyl-4-[(2R)-2-tert-butyl-5-oxo-2H-thiophen-4-yl]-2H-thiophen-5-one
CID 901657
3-tert-butyloxolane-2,5-dione
CID 10820811
2,5,6-trimethyl-4H-thiopyran-3-one
CID 14046238
2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-tert-butyl-1,3-thiazolidin-4-one
CID 135989484
(3R)-2-tert-butyl-3-propan-2-ylcyclobutan-1-one
CID 89189878
5-tert-butyl-1,2-thiazolidin-3-one
CID 89360652
(3R)-3-tert-butyl-1-methylpyrrolidin-2-one
CID 155363836
2,3,4-tritert-butyl-2,5-dihydrothiophene
CID 129196684

Frequently Asked Questions

What is the IUPAC name of 5-tert-butylthiolane-2,4-dione?
The IUPAC name of 5-tert-butylthiolane-2,4-dione (CID 58566330) is 5-tert-butylthiolane-2,4-dione.
What is the SMILES notation for 5-tert-butylthiolane-2,4-dione?
The canonical SMILES for 5-tert-butylthiolane-2,4-dione is CC(C)(C)C1SC(=O)CC1=O.
What is the InChIKey of 5-tert-butylthiolane-2,4-dione?
The InChIKey is RGUOVTWINQOJOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O2S/c1-8(2,3)7-5(9)4-6(10)11-7/h7H,4H2,1-3H3.
What are the key properties of 5-tert-butylthiolane-2,4-dione?
5-tert-butylthiolane-2,4-dione has a molecular weight of 172.25 g/mol, XLogP of 1.63, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butylthiolane-2,4-dione is sourced from PubChem (CID 58566330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).